Material:

ZrMn3

ID:

MMD-935

Explore database:

Compounds with the same formula: ZrMn3 (2 entries found)
Compounds with the same elements: Zr-Mn (7 entries found)
Navigation:
Space group | Lattice parameters | Thermodynamic properties | Phase diagram | Magnetic properties | Atomic positions and site-specific magnetic data | Pair-wise magnetic data | Methods | References

Space group:

Crystal system

trigonal

Space group number

156

Hermann-Mauguin

P3m1

Hall

P 3 -2"

Point group

3m

Structure data:

Normalized formula

ZrMn3

The number of formula units per unit cell

3

The total number of atoms per unit cell

12

The number of inequivalent sites per unit cell

8

Structure search

MP

Lattice parameters:

a (Å)

4.8704

b (Å)

4.8704

c (Å)

7.9894

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

164.124

Density (g/cm3)

7.771

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-104.5 meV/atom

Formation energy above hull

40.3 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: ZrMn3

2 entries found

Compounds with the same elements: Zr-Mn

7 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

6.34 μB/cell

Averaged magnetic moment

0.53 μB/atom

Magnetic polarization, Js = μ0Ms

0.45 T (= 358.1 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

1.95 MJ/m3 (= 1.99 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

3.52

Atomic positions (fractional coordinates) and site-specific magnetic data:

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Zr 1a 0.666667 0.333333 0.553453 -0.06 . .
2 Zr 1a 0.666667 0.333333 0.935281 -0.05 . .
3 Zr 1b 0.000000 0.000000 0.073783 -0.03 . .
4 Mn 1c 0.333333 0.666667 0.501042 0.88 . .
5 Mn 1c 0.333333 0.666667 0.003295 0.77 . .
6 Mn 3d 0.992268 0.496134 0.258004 0.22 . .
7 Mn 3d 0.503866 0.496134 0.258004 0.22 . .
8 Mn 3d 0.503866 0.007732 0.258004 0.22 . .
9 Mn 3d 0.677058 0.838529 0.742967 0.32 . .
10 Mn 3d 0.161471 0.838529 0.742967 0.32 . .
11 Mn 3d 0.161471 0.322942 0.742967 0.32 . .
12 Mn 1b 0.000000 0.000000 0.430284 3.04 . .
w: site multiplicity (the number of equivalent positions) and Wyckoff letter (a label for site symmetry)
m: local magnetic moment
Esoc100 (001): Spin-orbit coupling energy for the magnetization oriented along the crystallographic a (c) axis
(Individual Esoc values are temporarily not available while we perform maintenance.)
Terms and conditions

Site-resolved magnetic moments:

Local magnetic moments

Pair-wise magnetic data:

site i site j distance (Å) Jij (meV)
1 Zr 1a 2 Zr 1a 3.05 .
1 Zr 1a 3 Zr 1b 4.75 .
1 Zr 1a 4 Mn 1c 2.84 .
1 Zr 1a 5 Mn 1c 4.56 .
1 Zr 1a 6 Mn 3d 2.73 .
1 Zr 1a 7 Mn 3d 2.73 .
1 Zr 1a 8 Mn 3d 2.73 .
1 Zr 1a 9 Mn 3d 2.87 .
1 Zr 1a 10 Mn 3d 2.87 .
1 Zr 1a 11 Mn 3d 2.87 .
1 Zr 1a 12 Mn 1b 2.98 .
2 Zr 1a 3 Zr 1b 3.02 .
2 Zr 1a 4 Mn 1c 4.47 .
2 Zr 1a 5 Mn 1c 2.86 .
2 Zr 1a 6 Mn 3d 2.92 .
2 Zr 1a 7 Mn 3d 2.92 .
2 Zr 1a 8 Mn 3d 2.92 .
2 Zr 1a 9 Mn 3d 2.88 .
2 Zr 1a 10 Mn 3d 2.88 .
2 Zr 1a 11 Mn 3d 2.88 .
2 Zr 1a 12 Mn 1b 4.85 .
3 Zr 1b 4 Mn 1c 4.42 .
3 Zr 1b 5 Mn 1c 2.87 .
3 Zr 1b 6 Mn 3d 2.85 .
3 Zr 1b 7 Mn 3d 2.85 .
3 Zr 1b 8 Mn 3d 2.85 .
3 Zr 1b 9 Mn 3d 2.97 .
3 Zr 1b 10 Mn 3d 2.97 .
3 Zr 1b 11 Mn 3d 2.97 .
3 Zr 1b 12 Mn 1b 2.85 .
4 Mn 1c 5 Mn 1c 3.98 .
4 Mn 1c 6 Mn 3d 2.42 .
4 Mn 1c 7 Mn 3d 2.42 .
4 Mn 1c 8 Mn 3d 2.42 .
4 Mn 1c 9 Mn 3d 2.42 .
4 Mn 1c 10 Mn 3d 2.42 .
4 Mn 1c 11 Mn 3d 2.42 .
4 Mn 1c 12 Mn 1b 2.87 .
5 Mn 1c 6 Mn 3d 2.49 .
5 Mn 1c 7 Mn 3d 2.49 .
5 Mn 1c 8 Mn 3d 2.49 .
5 Mn 1c 9 Mn 3d 2.54 .
5 Mn 1c 10 Mn 3d 2.54 .
5 Mn 1c 11 Mn 3d 2.54 .
5 Mn 1c 12 Mn 1b 4.42 .
6 Mn 3d 7 Mn 3d 2.38 .
6 Mn 3d 8 Mn 3d 2.38 .
6 Mn 3d 9 Mn 3d 4.77 .
6 Mn 3d 10 Mn 3d 4.13 .
6 Mn 3d 11 Mn 3d 4.13 .
6 Mn 3d 12 Mn 1b 2.80 .
7 Mn 3d 8 Mn 3d 2.38 .
7 Mn 3d 9 Mn 3d 4.13 .
7 Mn 3d 10 Mn 3d 4.77 .
7 Mn 3d 11 Mn 3d 4.13 .
7 Mn 3d 12 Mn 1b 2.80 .
8 Mn 3d 9 Mn 3d 4.13 .
8 Mn 3d 10 Mn 3d 4.13 .
8 Mn 3d 11 Mn 3d 4.77 .
8 Mn 3d 12 Mn 1b 2.80 .
9 Mn 3d 10 Mn 3d 2.36 .
9 Mn 3d 11 Mn 3d 2.36 .
9 Mn 3d 12 Mn 1b 2.85 .
10 Mn 3d 11 Mn 3d 2.36 .
10 Mn 3d 12 Mn 1b 2.85 .
11 Mn 3d 12 Mn 1b 2.85 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
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Terms and conditions

Pair-resolved magnetic exchange parameters:


Diagram is not available for this entry.

Individual exchange parameters:


Diagram is not available for this entry.

Methods:

DFT calculations

  • exchange-correlation energy functional: GGA-PBE
  • pseudopotential type: PAW
  • cutoff energy: 65.0 Ry
  • k-point grid: (kx, ky, kz) = (12, 12, 6) for magnetic anisotropy calculations
  • package: QE (v6.3)

LMTO-GF calculations

  • k-point grid: (kx, ky, kz) =
  • energy mesh: 41 points on an elliptical contour
  • package: Questaal (v7)

References:

References

Materials Project: mp-1215293
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